1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

C27H35Cl2N7O — CID 5328147

About 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 5328147) has the molecular formula C27H35Cl2N7O and a molecular weight of 544.53 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
• PubChem CID: 5328147
• Molecular Formula: C27H35Cl2N7O
• Molecular Weight: 544.53 g/mol
• Exact Mass: 543.23
• IUPAC Name: 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
• SMILES: CC1CCCCN1CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
• InChI: InChI=1S/C27H35Cl2N7O/c1-17-9-5-6-13-36(17)14-8-12-30-25-31-16-18-15-19(22-20(28)10-7-11-21(22)29)24(32-23(18)33-25)34-26(37)35-27(2,3)4/h7,10-11,15-17H,5-6,8-9,12-14H2,1-4H3,(H3,30,31,32,33,34,35,37)
• InChIKey: TWRMMAAINFMTFO-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The IUPAC name of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 5328147) is 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

What is the SMILES notation for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The canonical SMILES for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is CC1CCCCN1CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1.

What is the InChIKey of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The InChIKey is TWRMMAAINFMTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N7O/c1-17-9-5-6-13-36(17)14-8-12-30-25-31-16-18-15-19(22-20(28)10-7-11-21(22)29)24(32-23(18)33-25)34-26(37)35-27(2,3)4/h7,10-11,15-17H,5-6,8-9,12-14H2,1-4H3,(H3,30,31,32,33,34,35,37).

What are the key properties of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 544.53 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 5328147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).